Molecule

ID:63701

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃NO₃
Molecular Mass
277.35872
Exact Mass
277.1677936
Charge
0
InChI
InChI=1S/C16H23NO3/c1-15(2,3)20-14(18)17-11-9-16(19,10-12-17)13-7-5-4-6-8-13/h4-8,19H,9-12H2,1-3H3
InChIKey
PBWQGUWSIBXMSG-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)(O)c1ccccc1)OC(C)(C)C
Isomeric Smiles
c1cccc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)c1
Calculated Properties
JChem
Acid pKa
13.997225
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.056616
LogD (pH = 7.4)
2.0566158
Log P
2.056616
Molar Refractivity
77.915
Polarizability
30.529654
Polar Surface Area
49.77
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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